Details of the Drug

General Information of Drug (ID: DMAS1RB)

Drug Name
MK-8776
Synonyms
MK-8776 Racemate; MK-8776 S-isomer; SCH900776 (Racemate); CHEMBL1643208; 6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine; 6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine; 891495-88-8; SCH900776 S-isomer; GTPL7943; SCHEMBL10380123; CHEBI:131165; HMS3656J19; 6-BROMO-3-(1-METHYLPYRAZOL-4-YL)-5-[(3R)-PIPERIDIN-3-YL]PYRAZOLO[1,5-A]PYRIMIDIN-7-AMINE; BCP02883; BDBM50334854; NSC764659; AKOS026750519; MK 8776; NSC-764659; NCGC00387868-02; DA-40779; BCP0726000317; FT-0700501; FT-0771683; J3.517.083I; Q27086899; SCH 900776 (CAS:891494-64-7); 6-bromo-3-(1-methylpyrazol-4-yl)-5-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidin-7-amine; 6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[5,1-b]pyrimidin-7-amine
Indication
Disease Entry ICD 11 Status REF
Hodgkin lymphoma 2B30 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.25
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H18BrN7
IUPAC Name
6-bromo-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
Canonical SMILES
CN1C=C(C=N1)C2=C3N=C(C(=C(N3N=C2)N)Br)C4CCCNC4
InChI
InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3
InChIKey
GMIZZEXBPRLVIV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16224745
ChEBI ID
CHEBI:131165
DrugBank ID
DB11899
TTD ID
D4MW3O
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Hodgkin lymphoma
ICD Disease Classification 2B30
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Checkpoint kinase-1 (CHK1) DTT CHEK1 7.22E-191 1.43 4.74
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00779584) A Dose-escalation Study of MK-8776 (SCH 900776) With and Without Gemcitabine in Participants With Solid Tumors or Lymphoma (MK-8776-002/P05248). U.S. National Institutes of Health.
2 Chk1 Inhibitor MK-8776 Restores the Sensitivity of Chemotherapeutics in P-glycoprotein Overexpressing Cancer Cells. Int J Mol Sci. 2019 Aug 22;20(17):4095.